#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008852
loop_
_publ_author_name
'Silvia Russi'
'Leopoldo Suescun'
'Alvaro W. Mombr\'u'
'Helena Pardo'
'Ra\'ul A. Mariezcurrena'
'Margarita Brovetto'
'Gustavo Seoane'
_publ_section_title
;
(1S,2S,5S,6S)-5,6-dihydroxy-6-methylcyclohex-3-en-1,2-diyl diacetate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1347
_journal_page_last               1349
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C11 H16 O6'
_chemical_formula_weight         244.24
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.87(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.935(7)
_cell_length_b                   8.656(3)
_cell_length_c                   9.389(3)
_cell_measurement_temperature    293(2)
_cell_volume                     638.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.270
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.0675(5) 0.2554(5) 0.3367(4) 0.0642(10) Uani d . 1 . . C
H1 -0.0411 0.2968 0.3336 0.077 Uiso calc R 1 . . H
C2 0.0945(5) 0.1106(5) 0.3795(4) 0.0664(10) Uani d . 1 . . C
H2 0.0052 0.0582 0.4127 0.080 Uiso calc R 1 . . H
C3 0.2588(4) 0.0252(4) 0.3781(3) 0.0531(7) Uani d . 1 . . C
H3 0.2450 -0.0504 0.2997 0.064 Uiso calc R 1 . . H
O1 0.2948(4) -0.0547(3) 0.5123(3) 0.0673(7) Uani d . 1 . . O
H1A 0.3447 -0.1356 0.5003 0.101 Uiso calc R 1 . . H
C4 0.4084(4) 0.1331(4) 0.3593(3) 0.0460(7) Uani d . 1 . . C
O2 0.4555(3) 0.2183(3) 0.4899(2) 0.0560(6) Uani d . 1 . . O
H2A 0.4730 0.1581 0.5577 0.084 Uiso calc R 1 . . H
C7 0.5608(4) 0.0467(5) 0.3187(4) 0.0583(8) Uani d . 1 . . C
H7A 0.6524 0.1180 0.3132 0.070 Uiso calc R 1 . . H
H7B 0.5305 -0.0022 0.2271 0.070 Uiso calc R 1 . . H
H7C 0.5960 -0.0303 0.3902 0.070 Uiso calc R 1 . . H
C5 0.3522(4) 0.2594(4) 0.2493(3) 0.0472(7) Uani d . 1 . . C
H5 0.4482 0.3275 0.2383 0.057 Uiso calc R 1 . . H
O3 0.2948(3) 0.1819(3) 0.1146(2) 0.0535(6) Uani d . 1 . . O
C8 0.3502(5) 0.2388(5) -0.0049(4) 0.0649(9) Uani d . 1 . . C
O4 0.4386(4) 0.3491(5) -0.0031(3) 0.0986(13) Uani d . 1 . . O
C9 0.2861(6) 0.1437(7) -0.1337(4) 0.0813(13) Uani d . 1 . . C
H9A 0.2260 0.2087 -0.2063 0.122 Uiso calc R 1 . . H
H9B 0.2108 0.0653 -0.1070 0.122 Uiso calc R 1 . . H
H9C 0.3804 0.0959 -0.1705 0.122 Uiso calc R 1 . . H
C6 0.2051(4) 0.3535(4) 0.2934(3) 0.0535(8) Uani d . 1 . . C
H6 0.2491 0.4198 0.3746 0.064 Uiso calc R 1 . . H
O5 0.1361(3) 0.4510(3) 0.1731(2) 0.0600(6) Uani d . 1 . . O
C10 0.2152(5) 0.5889(5) 0.1627(4) 0.0632(9) Uani d . 1 . . C
O6 0.3250(4) 0.6345(4) 0.2526(3) 0.0843(9) Uani d . 1 . . O
C11 0.1522(6) 0.6707(7) 0.0272(5) 0.0898(14) Uani d . 1 . . C
H11A 0.1133 0.7718 0.0490 0.135 Uiso calc R 1 . . H
H11B 0.0600 0.6135 -0.0247 0.135 Uiso calc R 1 . . H
H11C 0.2427 0.6798 -0.0305 0.135 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0574(19) 0.078(3) 0.0598(19) 0.0110(18) 0.0160(15) 0.0049(18)
C2 0.0562(18) 0.076(2) 0.070(2) -0.0040(17) 0.0213(16) 0.0150(19)
C3 0.0616(18) 0.0482(17) 0.0512(15) -0.0028(14) 0.0133(13) 0.0055(14)
O1 0.0829(17) 0.0600(15) 0.0640(14) 0.0039(14) 0.0281(12) 0.0192(13)
C4 0.0569(16) 0.0446(15) 0.0371(13) 0.0013(13) 0.0082(11) -0.0005(11)
O2 0.0767(16) 0.0484(12) 0.0416(10) 0.0010(11) 0.0035(10) -0.0030(10)
C7 0.0632(19) 0.0594(19) 0.0553(17) 0.0069(16) 0.0183(15) 0.0039(15)
C5 0.0518(16) 0.0482(16) 0.0418(14) -0.0043(12) 0.0066(11) 0.0004(12)
O3 0.0633(12) 0.0584(13) 0.0397(10) -0.0039(11) 0.0110(8) 0.0003(9)
C8 0.075(2) 0.077(2) 0.0453(16) -0.001(2) 0.0187(14) 0.0089(17)
O4 0.139(3) 0.103(3) 0.0598(15) -0.044(2) 0.0332(19) 0.0134(18)
C9 0.092(3) 0.111(4) 0.0423(16) -0.001(3) 0.0135(17) -0.009(2)
C6 0.0636(19) 0.0515(17) 0.0446(15) 0.0075(15) 0.0046(13) 0.0049(13)
O5 0.0625(13) 0.0587(14) 0.0560(12) 0.0065(12) -0.0018(10) 0.0101(12)
C10 0.068(2) 0.059(2) 0.0617(19) 0.0098(18) 0.0056(16) 0.0087(17)
O6 0.107(2) 0.0659(17) 0.0736(18) -0.0100(17) -0.0102(16) 0.0071(14)
C11 0.087(3) 0.091(3) 0.088(3) 0.002(3) 0.000(2) 0.040(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.324(6) y
C1 C6 . 1.484(5) y
C1 H1 . 0.9300 ?
C2 C3 . 1.501(5) y
C2 H2 . 0.9300 ?
C3 O1 . 1.431(4) y
C3 C4 . 1.540(4) y
C3 H3 . 0.9800 ?
O1 H1A . 0.8200 ?
C4 O2 . 1.435(3) y
C4 C7 . 1.514(4) y
C4 C5 . 1.528(4) y
O2 H2A . 0.8200 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C5 O3 . 1.449(4) y
C5 C6 . 1.526(5) y
C5 H5 . 0.9800 ?
O3 C8 . 1.352(4) y
C8 O4 . 1.184(5) y
C8 C9 . 1.493(6) y
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C6 O5 . 1.456(4) y
C6 H6 . 0.9800 ?
O5 C10 . 1.358(5) y
C10 O6 . 1.194(5) y
C10 C11 . 1.482(5) y
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?